复杂体系激发态研究的挑战与新机遇  

Essential challenges and new opportunities in the investigation of excited state structure and dynamics for complex systems

作　　者：帅志刚 王林军 易院平[3] 彭谦 沈祥建 Zhigang Shuai;Linjun Wang;Yuanping Yi;Qian Peng;Xiangjian Shen(School of Science and Engineering,The Chinese University of Hong Kong,Shenzhen,Shenzhen 518172,China;Department of Chemistry,Zhejiang University,Hangzhou 310058,China;Laboratory of Organic Solids,Institute of Chemistry,Chinese Academy of Sciences,Beijing 100190,China;School of Chemistry,University of Chinese Academy of Sciences,Beijing 101408,China;Department of Chemical Sciences,National Science Foundation of China,Beijing 100083,China)

机构地区：[1]香港中文大学(深圳)理工学院,深圳518172 [2]浙江大学化学系,杭州310058 [3]中国科学院化学研究所有机固体实验室,北京100190 [4]中国科学院大学化学学院,北京101408 [5]国家自然科学基金委员会化学科学部,北京100083

出　　处：《中国科学：化学》2024年第12期2348-2360,共13页SCIENTIA SINICA Chimica

基　　金：国家自然科学基金委员会专项科技活动的支持

摘　　要：本文总结了国家自然科学基金委员会科技活动专项“复杂体系激发态结构与动力学过程”研讨会的学术交流和研讨成果.首先,介绍了国内外该领域的最新研究进展,重点针对有机/高分子和量子点等体系的激发态问题进行了论述;接着,分析了复杂体系激发态领域的未来发展趋势;然后,探讨了复杂体系激发态领域未来面临的一些重要挑战与新机遇,其中涉及复杂体系激发态电子结构的计算方法、复杂体系的激子动力学模拟方法、激发态理论研究的通用模拟软件开发、激发态材料的设计合成与表征技术等四个方面内容;最后,凝练了亟需解决的关键科学问题,并提出了加强学科发展布局的资助建议.This paper presented a summary based on the lectures and discussions from the symposium on“Excited-State Structures and Dynamic Processes of Complex Systems”sponsored by the National Natural Science Foundation of China(NSFC).We mainly focus on the electronic structures and dynamic processes in the study of excited states of complex systems.Firstly,we introduce the latest research progress in the field of excited states of complex systems and the excited-state issues in important optoelectronic materials such as organic small molecules/polymers and quantum dots.Then,the development trends in the field of excited-state studies of complex systems are discussed.We further proposed a number of essential challenges and new opportunities in the field for future study,namely,theoretical method developments for the excited-state electronic structure of complex systems,simulation algorithms of exciton dynamics for complex systems,general purpose simulation software for excited-state studies,design strategies of synthesis and characterization techniques for excited-state materials.Finally,some key scientific problems that urgently need to be addressed are summarized,and some strategic suggestions for NSFC to strengthen support for such research fields are proposed.

关 键 词：复杂体系激发态 有机/高分子 量子点 电子结构和动力学 光电应用 

分 类 号：TB34[一般工业技术—材料科学与工程] O561[理学—原子与分子物理]